N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 501531
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: c1(c(nc(s1)NCC)C)C(=O)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: CCNc1nc(c(s1)C(=O)NC1CCOC2(C1)CCOCC2)C
• InChI: InChI=1S/C16H25N3O3S/c1-3-17-15-18-11(2)13(23-15)14(20)19-12-4-7-22-16(10-12)5-8-21-9-6-16/h12H,3-10H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: LLZVHBQZOLRMPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.444959
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.32995096
• LogD (pH = 7.4): 0.3301391
• Log P: 0.33014154
• 摩尔折射率: 90.8734 cm^3
• 极化性: 34.11039 Å^3
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.29
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 4